3-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 847543
• 分子式: C24H29F3N2O2
• 平均质量: 434.4944696
• 单一同位素质量: 434.21811284
• SMILES: C(c1cc(CNC(=O)CCC2CCN(Cc3c(OC)cccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O2/c1-31-22-8-3-2-6-20(22)17-29-13-11-18(12-14-29)9-10-23(30)28-16-19-5-4-7-21(15-19)24(25,26)27/h2-8,15,18H,9-14,16-17H2,1H3,(H,28,30)
• InChIKey: IZOVISXYDBNZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(2-methoxybenzyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.037885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.39592
• LogD (pH = 7.4): 3.071769
• Log P: 4.482307
• 摩尔折射率: 115.9271 cm^3
• 极化性: 43.812763 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.53
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7